(5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl)(phenyl)methanone

ID: ALA4742365

PubChem CID: 162646825

Max Phase: Preclinical

Molecular Formula: C17H11N3O2

Molecular Weight: 289.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)c1nnc(-c2c[nH]c3ccccc23)o1

Standard InChI:  InChI=1S/C17H11N3O2/c21-15(11-6-2-1-3-7-11)17-20-19-16(22-17)13-10-18-14-9-5-4-8-12(13)14/h1-10,18H

Standard InChI Key:  CLDVKLRCUXLZTO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.9124   -4.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -6.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -4.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -5.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051   -6.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861   -5.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046   -4.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304   -2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -2.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -3.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -1.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652   -3.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271   -3.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383   -2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742365

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 289.29

Molecular Weight (Monoisotopic): 289.0851

AlogP: 3.45

#Rotatable Bonds: 3

Polar Surface Area: 71.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.54

CX Basic pKa: ┄

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.75

References

1. Tantak MP,Malik M,Klingler L,Olson Z,Kumar A,Sadana R,Kumar D.  (2021)  Indolyl-α-keto-1,3,4-oxadiazoles: Synthesis, anti-cell proliferation activity, and inhibition of tubulin polymerization.,  37  [PMID:33556575] [10.1016/j.bmcl.2021.127842]

Source

Source(1):

• Scientific Literature